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题名: A partially incoherent rate theory of long-range charge transfer in deoxyribose nucleic acid
作者: Zhang HY;  Li XQ;  Han P;  Yu XY;  Yan YJ
发表日期: 2002
摘要: A quantum chemistry based Green's function formulation of long-range charge transfer in deoxyribose nucleic acid (DNA) double helix is proposed. The theory takes into account the effects of DNA's electronic structure and its incoherent interaction with aqueous surroundings. In the implementation, the electronic tight-binding parameters for unsolvated DNA molecules are determined at the HF/6-31G* level, while those for individual nucleobase-water couplings are at a semiempirical level by fitting with experimental redox potentials. Numerical results include that: (i) the oxidative charge initially at the donor guanine site does hop sequentially over all guanine sites; however, the revealed rates can be of a much weaker distance dependence than that described by the ordinary Ohm's law; (ii) the aqueous surroundings-induced partial incoherences in thymine/adenine bridge bases lead them to deviate substantially from the superexchange regime; (iii) the time scale of the partially incoherent hole transport through the thymine/adenine pi stack in DNA is about 5 ps. (C) 2002 American Institute of Physics.
KOS主题词: Charge exchange;  Nanowires;  Genes;  Migration, Internal;  MOTION;  Transportation;  CONDUCTION;  Dynamics;  Dynamics
刊名: JOURNAL OF CHEMICAL PHYSICS
专题: 中国科学院半导体研究所(2009年前)_期刊论文

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推荐引用方式:
Zhang HY; Li XQ; Han P; Yu XY; Yan YJ .A partially incoherent rate theory of long-range charge transfer in deoxyribose nucleic acid ,JOURNAL OF CHEMICAL PHYSICS,2002,117 (9):4578-4584
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